Receptor
PDB id Resolution Class Description Source Keywords
4IGK 1.75 Å EC: 6.3.2.- STRUCTURE OF HUMAN BRCA1 BRCT IN COMPLEX WITH ATRIP PEPTIDE HOMO SAPIENS CELL CYCLE DISEASE MUTATION DNA DAMAGE DNA REPAIR FATTY BIOSYNTHESIS LIGASE LIPID SYNTHESIS METAL-BINDING NUCLEPHOSPHOPROTEIN TUMOR SUPPRESSOR UBL CONJUGATION PATHWAY FINGER BRCT DOMAIN DNA DAMAGE RESPONSE PHOSPHO PEPTIDE INTERACTIONS DNA-BINDING PHOSPHO PEPTIDE BINDING TRANSCR
Ref.: STRUCTURAL BASIS FOR THE BRCA1 BRCT INTERACTION WIT PROTEINS ATRIP AND BAAT1. BIOCHEMISTRY V. 52 7618 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA CYS SEP PRO GLN PHE GLY C:4;
D:5;
 Valid;
Valid;
 none;
none;
 Kd = 28.2 uM
771.766 n/a SCC(N...
GOL A:1902;
A:1901;
B:1902;
B:1901;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IFI 2.2 Å EC: 6.3.2.- STRUCTURE OF HUMAN BRCA1 BRCT IN COMPLEX WITH BAAT PEPTIDE HOMO SAPIENS CELL CYCLE DISEASE MUTATION DNA DAMAGE DNA REPAIR FATTY BIOSYNTHESIS LIGASE LIPID SYNTHESIS METAL-BINDING NUCLEPHOSPHOPROTEIN TUMOR SUPPRESSOR UBL CONJUGATION PATHWAY FINGER BRCT DOMAIN DNA DAMAGE RESPONSE PHOSPHO PEPTIDE INTERACTIONS DNA-BINDING PHOSPHO PEPTIDE BINDING TRANSCR
Ref.: STRUCTURAL BASIS FOR THE BRCA1 BRCT INTERACTION WIT PROTEINS ATRIP AND BAAT1. BIOCHEMISTRY V. 52 7618 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 41 families.
1 1T15 - SER THR SEP PRO THR PHE ASN LYS n/a n/a
2 4IFI Kd = 3.34 uM ARG SEP PRO VAL PHE SER n/a n/a
3 4IGK Kd = 28.2 uM ALA CYS SEP PRO GLN PHE GLY n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 1T15 - SER THR SEP PRO THR PHE ASN LYS n/a n/a
2 4IFI Kd = 3.34 uM ARG SEP PRO VAL PHE SER n/a n/a
3 4IGK Kd = 28.2 uM ALA CYS SEP PRO GLN PHE GLY n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 1T15 - SER THR SEP PRO THR PHE ASN LYS n/a n/a
2 4IFI Kd = 3.34 uM ARG SEP PRO VAL PHE SER n/a n/a
3 4IGK Kd = 28.2 uM ALA CYS SEP PRO GLN PHE GLY n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ALA CYS SEP PRO GLN PHE GLY; Similar ligands found: 51
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA CYS SEP PRO GLN PHE GLY 1 1
2 ARG SEP PRO VAL PHE SER 0.52381 0.84507
3 ALA LEU MET PRO GLY GLN PHE PHE VAL 0.496644 0.708333
4 ALA THR PRO PHE GLN GLU 0.49635 0.761194
5 ACE MET GLN SER SEP PRO LEU NH2 0.485714 0.859155
6 SER THR SEP PRO THR PHE ASN LYS 0.484076 0.911765
7 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.48 0.732394
8 LYS PRO SEP GLN GLU LEU 0.469697 0.852941
9 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.467836 0.671053
10 PHE CYS HIS PRO GLN ASN THR NH2 0.467105 0.774648
11 ALA DAL PRO PHE NIT 0.451128 0.649351
12 DPN PRO DAR CYS NH2 0.447761 0.735294
13 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.445161 0.84058
14 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.445122 0.693333
15 TYR SEP PRO THR SEP PRO SER 0.442857 0.871429
16 ALA ARG SER HIS SEP TYR PRO ALA 0.439759 0.782051
17 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.43949 0.811594
18 N7P THR SEP PRO SER TYR SET 0.439189 0.847222
19 PHE ASN PHE PRO GLN ILE THR 0.439189 0.736111
20 ILE THR ASP GLN VAL PRO PHE SER VAL 0.436709 0.785714
21 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.435294 0.705128
22 SER SER PHE TYR PRO SEP ALA GLU GLY 0.435065 0.84507
23 ILE MET ASP GLN VAL PRO PHE SER VAL 0.434783 0.777778
24 1IP CYS PHE SER LYS PRO ARG 0.433962 0.780822
25 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.433735 0.716216
26 LYS PRO PHE PTR VAL ASN VAL NH2 0.433121 0.821918
27 PRO SER TYR SEP PRO THR SEP PRO SER 0.430464 0.871429
28 TYR ASP LEU SEP LEU PRO PHE PRO 0.428571 0.8
29 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.419355 0.75
30 SIN ALA LEU PRO PHE NIT 0.418919 0.6375
31 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.416667 0.810811
32 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.416667 0.742857
33 ARG PRO PRO GLY PHE SER PRO PHE ALA 0.416149 0.753425
34 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.416149 0.75
35 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.414013 0.849315
36 GLY ASP CYS PHE SER LYS PRO ARG 0.41358 0.788732
37 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.413174 0.657895
38 TYR PRO PHE PHE NH2 0.412214 0.671429
39 PHE SER HIS PRO GLN ASN THR 0.411392 0.763889
40 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.410714 0.746667
41 ACE CYS HIS PRO GLN ASN THR NH2 0.409396 0.75
42 THR PRO SEP LEU PRO DAL 60H 0.406667 0.808219
43 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.40625 0.821918
44 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.404908 0.6625
45 ARG LEU TYR HIS SEP LEU PRO ALA 0.403509 0.75
46 ALA ALT PRO PHE NIT 0.402878 0.6375
47 PHE ASN ARG PRO VAL 0.401361 0.736111
48 ARG THR PHE SER PRO THR TYR GLY LEU 0.401198 0.708861
49 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.4 0.68
50 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.4 0.826667
51 THR PRO PRO SER PRO PHE 0.4 0.779412
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA CYS SEP PRO GLN PHE GLY; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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